Crystallography Open Database

Information card for entry 4501002

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Structure parameters

Formula	C9 H3 F2 I N O
Calculated formula	C9 H3 F2 I N O
Title of publication	Symmetrical Bifurcated Halogen Bond: Design and Synthesis
Authors of publication	Ji, Baoming; Wang, Weizhou; Deng, Dongsheng; Zhang, Yu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3622
a	5.3613 ± 0.0013 Å
b	15.321 ± 0.004 Å
c	11.904 ± 0.003 Å
α	90°
β	101.207 ± 0.002°
γ	90°
Cell volume	959.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501002.cif
179541	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501002.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501002.cif
34720	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501001, 4501002, 4501003 via cif-deposit CGI script.	4501002.cif